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Add air density to MICM solve function as input #160

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Jun 24, 2024
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Add air density to MICM solve function as input #160

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11 changes: 7 additions & 4 deletions fortran/micm.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -33,14 +33,15 @@ subroutine delete_micm_c(micm, error) bind(C, name="DeleteMicm")
type(error_t_c), intent(inout) :: error
end subroutine delete_micm_c

subroutine micm_solve_c(micm, time_step, temperature, pressure, num_concentrations, concentrations, &
subroutine micm_solve_c(micm, time_step, temperature, pressure, air_density, num_concentrations, concentrations, &
num_user_defined_reaction_rates, user_defined_reaction_rates, error) bind(C, name="MicmSolve")
use musica_util, only: error_t_c
import c_ptr, c_double, c_int
type(c_ptr), value, intent(in) :: micm
real(kind=c_double), value, intent(in) :: time_step
real(kind=c_double), value, intent(in) :: temperature
real(kind=c_double), value, intent(in) :: pressure
real(kind=c_double), value, intent(in) :: air_density
integer(kind=c_int), value, intent(in) :: num_concentrations
real(kind=c_double), intent(inout) :: concentrations(num_concentrations)
integer(kind=c_int), value, intent(in) :: num_user_defined_reaction_rates
Expand Down Expand Up @@ -188,22 +189,24 @@ function constructor(config_path, error) result( this )

end function constructor

subroutine solve(this, time_step, temperature, pressure, num_concentrations, concentrations, &
subroutine solve(this, time_step, temperature, pressure, air_density, num_concentrations, concentrations, &
num_user_defined_reaction_rates, user_defined_reaction_rates, error)
use musica_util, only: error_t_c, error_t
class(micm_t) :: this
real(c_double), intent(in) :: time_step
real(c_double), intent(in) :: temperature
real(c_double), intent(in) :: pressure
real(c_double), intent(in) :: air_density
integer(c_int), intent(in) :: num_concentrations
real(c_double), intent(inout) :: concentrations(*)
integer(c_int), intent(in) :: num_user_defined_reaction_rates
real(c_double), intent(inout) :: user_defined_reaction_rates(*)
type(error_t), intent(out) :: error

type(error_t_c) :: error_c
call micm_solve_c(this%ptr, time_step, temperature, pressure, num_concentrations, concentrations, &
num_user_defined_reaction_rates, user_defined_reaction_rates, error_c)
call micm_solve_c(this%ptr, time_step, temperature, pressure, air_density, num_concentrations, &
concentrations, num_user_defined_reaction_rates, user_defined_reaction_rates, &
error_c)
error = error_t(error_c)
end subroutine solve

Expand Down
5 changes: 4 additions & 1 deletion fortran/test/fetch_content_integration/test_micm_api.F90
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Expand Up @@ -27,6 +27,7 @@ subroutine test_api()
real(c_double) :: time_step
real(c_double) :: temperature
real(c_double) :: pressure
real(c_double) :: air_density
integer(c_int) :: num_concentrations, num_user_defined_reaction_rates
real(c_double), dimension(5) :: concentrations
real(c_double), dimension(3) :: user_defined_reaction_rates
Expand All @@ -37,10 +38,12 @@ subroutine test_api()
integer(c_int) :: int_value
logical(c_bool) :: bool_value
type(error_t) :: error
real(c_double), parameter :: GAS_CONSTANT = 8.31446261815324_c_double ! J mol-1 K-1

time_step = 200
temperature = 272.5
pressure = 101253.4
air_density = pressure / ( GAS_CONSTANT * temperature )
num_concentrations = 5
concentrations = (/ 0.75, 0.4, 0.8, 0.01, 0.02 /)
config_path = "configs/chapman"
Expand Down Expand Up @@ -68,7 +71,7 @@ subroutine test_api()
write(*,*) "[test micm fort api] Initial concentrations", concentrations

write(*,*) "[test micm fort api] Solving starts..."
call micm%solve(time_step, temperature, pressure, num_concentrations, concentrations, &
call micm%solve(time_step, temperature, pressure, air_density, num_concentrations, concentrations, &
num_user_defined_reaction_rates, user_defined_reaction_rates, error)
ASSERT( error%is_success() )

Expand Down
5 changes: 4 additions & 1 deletion include/musica/micm.hpp
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Expand Up @@ -36,6 +36,7 @@ namespace musica
double time_step,
double temperature,
double pressure,
double air_density,
int num_concentrations,
double *concentrations,
int num_custom_rate_parameters,
Expand Down Expand Up @@ -63,7 +64,8 @@ namespace musica
/// @brief Solve the system
/// @param time_step Time [s] to advance the state by
/// @param temperature Temperature [K]
/// @param pressure Pressure
/// @param pressure Pressure [Pa]
/// @param air_density Air density [mol m-3]
/// @param num_concentrations The size of the concentrations array
/// @param concentrations Array of species' concentrations
/// @param num_custom_rate_parameters The size of the custom_rate_parameters array
Expand All @@ -73,6 +75,7 @@ namespace musica
double time_step,
double temperature,
double pressure,
double air_density,
int num_concentrations,
double *concentrations,
int num_custom_rate_parameters,
Expand Down
3 changes: 3 additions & 0 deletions python/test/analytical.py
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Expand Up @@ -8,6 +8,8 @@ def test_simulation(self):
time_step = 200.0
temperature = 272.5
pressure = 101253.3
GAS_CONSTANT = 8.31446261815324
air_density = pressure / (GAS_CONSTANT * temperature)

solver = musica.create_micm("configs/analytical")

Expand Down Expand Up @@ -47,6 +49,7 @@ def test_simulation(self):
time_step,
temperature,
pressure,
air_density,
concentrations,
None)
model_concentrations.append(concentrations[:])
Expand Down
3 changes: 3 additions & 0 deletions python/test/chapman.py
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Expand Up @@ -7,6 +7,8 @@ def test_micm_solve(self):
time_step = 200.0
temperature = 272.5
pressure = 101253.3
GAS_CONSTANT = 8.31446261815324
air_density = pressure / (GAS_CONSTANT * temperature)
concentrations = [0.75, 0.4, 0.8, 0.01, 0.02]

solver = musica.create_micm("configs/chapman")
Expand All @@ -29,6 +31,7 @@ def test_micm_solve(self):
time_step,
temperature,
pressure,
air_density,
concentrations,
ordered_rate_constants)

Expand Down
2 changes: 2 additions & 0 deletions python/wrapper.cpp
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Expand Up @@ -33,6 +33,7 @@ PYBIND11_MODULE(musica, m)
double time_step,
double temperature,
double pressure,
double air_density,
py::list concentrations,
py::object custom_rate_parameters = py::none())
{
Expand All @@ -59,6 +60,7 @@ PYBIND11_MODULE(musica, m)
time_step,
temperature,
pressure,
air_density,
concentrations_cpp.size(),
concentrations_cpp.data(),
custom_rate_parameters_cpp.size(),
Expand Down
4 changes: 4 additions & 0 deletions src/micm/micm.cpp
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Expand Up @@ -61,6 +61,7 @@ namespace musica
double time_step,
double temperature,
double pressure,
double air_density,
int num_concentrations,
double *concentrations,
int num_custom_rate_parameters,
Expand All @@ -72,6 +73,7 @@ namespace musica
time_step,
temperature,
pressure,
air_density,
num_concentrations,
concentrations,
num_custom_rate_parameters,
Expand Down Expand Up @@ -193,6 +195,7 @@ namespace musica
double time_step,
double temperature,
double pressure,
double air_density,
int num_concentrations,
double *concentrations,
int num_custom_rate_parameters,
Expand All @@ -207,6 +210,7 @@ namespace musica
{
state.conditions_[i].temperature_ = temperature;
state.conditions_[i].pressure_ = pressure;
state.conditions_[i].air_density_ = air_density;
}

state.variables_.AsVector().assign(concentrations, concentrations + num_concentrations);
Expand Down
3 changes: 3 additions & 0 deletions src/test/unit/micm/micm_c_api.cpp
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Expand Up @@ -183,6 +183,8 @@ TEST_F(MicmCApiTest, SolveMicmInstance)
double time_step = 200.0;
double temperature = 272.5;
double pressure = 101253.3;
constexpr double GAS_CONSTANT = 8.31446261815324; // J mol-1 K-1
double air_density = pressure / (GAS_CONSTANT * temperature);
int num_concentrations = 5;
double concentrations[] = { 0.75, 0.4, 0.8, 0.01, 0.02 };

Expand All @@ -201,6 +203,7 @@ TEST_F(MicmCApiTest, SolveMicmInstance)
time_step,
temperature,
pressure,
air_density,
num_concentrations,
concentrations,
custom_rate_parameters.size(),
Expand Down
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